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- ChemComp-XKB: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: XKB
NameName: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine
Synonyms: [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate

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Chemical information

Composition
Formula: C23H24N8O5 / Number of atoms: 60 / Formula weight: 492.487 / Formal charge: 0
Others

8pa6

Type: non-polymer / PDB classification: HETAIN / Three letter code: XKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PA6
History
Create componentJun 7, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6)N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N)O)O

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InChI

InChI 1.06InChI=1S/C23H24N8O5/c24-22-29-20-16(19-25-7-8-30(19)22)28-11-31(20)21-18(33)17(32)15(36-21)10-35-23(34)26-6-5-12-9-27-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,17-18,21,27,32-33H,5-6,10H2,(H2,24,29)(H,26,34)/t15-,17-,18-,21-/m1/s1

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InChIKey

InChI 1.06PHVKAGZMQNJNJY-QTQZEZTPSA-N

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PDB entries

Showing all 1 items

PDB-8pa6:
Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine

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